1-cyclopentyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 533499
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(CC(C(=O)NCCc2nc3n(c2)cccc3)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-19-9-8-15(13-24(19)17-5-1-2-6-17)20(26)21-11-10-16-14-23-12-4-3-7-18(23)22-16/h3-4,7,12,14-15,17H,1-2,5-6,8-11,13H2,(H,21,26)
• InChIKey: IHQIRELAOPLLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.626335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33956486
• LogD (pH = 7.4): 1.0415395
• Log P: 1.0679841
• 摩尔折射率: 99.6418 cm^3
• 极化性: 38.190456 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.28
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5